LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136053     -0.77935264     0              2.5301106      15.833296    
       600   3.3888915     -0.85213737     0              2.532518       15.162759    
       700   3.2123636     -0.67641846     0              2.5319297      16.31059     
       800   3.3016408     -0.76570603     0              2.5318077      15.639259    
       900   3.4621697     -0.92610292     0              2.5317391      14.773473    
      1000   3.3058424     -0.77076863     0              2.5309414      15.708171    
Loop time of 0.0582921 on 4 procs for 1000 steps with 800 atoms

Performance: 7410953.152 tau/day, 17154.984 timesteps/s, 13.724 Matom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.026637   | 0.027853   | 0.02907    |   0.7 | 47.78
Neigh   | 0.011437   | 0.011897   | 0.012315   |   0.4 | 20.41
Comm    | 0.010576   | 0.012231   | 0.013977   |   1.5 | 20.98
Output  | 0.00014878 | 0.00016013 | 0.00018733 |   0.0 |  0.27
Modify  | 0.0025786  | 0.0027876  | 0.0030265  |   0.4 |  4.78
Other   |            | 0.003363   |            |       |  5.77

Nlocal:            200 ave         202 max         196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost:         170.25 ave         174 max         167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs:        1934.75 ave        1972 max        1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1

Total # of neighbors = 7739
Ave neighs/atom = 9.67375
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       fire
min_modify      alpha0 0.10 integrator verlet
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
  Parameters for fire:
    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
     0.1     20      1.1     0.5     0.1      0.99      10  0.02     verlet         yes          no     
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   0             -0.77076863     0             -0.77076863     12.920868    
      1050   0.083653926   -2.7201544      0             -2.636605      -0.44162879   
      1100   0.011699105   -2.8518728      0             -2.8401883     -1.2572628    
      1150   0.0016594974  -2.8681667      0             -2.8665092     -1.2558488    
      1200   0.0026980368  -2.8784907      0             -2.875796      -1.2511263    
      1250   0.0008594386  -2.8862787      0             -2.8854203     -1.270991     
      1300   0.0004852117  -2.8947348      0             -2.8942502     -1.2302856    
      1350   0.00022833499 -2.8958676      0             -2.8956396     -1.2327227    
      1400   0.00022142213 -2.8964897      0             -2.8962685     -1.2247236    
      1450   0.00050366367 -2.9020073      0             -2.9015043     -1.2414459    
      1500   0.00011983262 -2.9030554      0             -2.9029358     -1.2301595    
      1550   8.4362442e-05 -2.9032836      0             -2.9031993     -1.2021906    
      1600   7.443284e-06  -2.903524       0             -2.9035166     -1.1619222    
      1650   4.2650522e-05 -2.9035993      0             -2.9035567     -1.1621255    
      1700   0.00018025754 -2.9053069      0             -2.9051269     -1.144214     
      1750   2.2580576e-05 -2.9055246      0             -2.905502      -1.1307602    
      1800   3.8704621e-06 -2.905546       0             -2.9055421     -1.129084     
      1850   3.9781479e-08 -2.9055464      0             -2.9055464     -1.128623     
      1900   6.0336445e-09 -2.9055465      0             -2.9055465     -1.1284855    
      1950   1.297364e-11  -2.9055465      0             -2.9055465     -1.1284586    
      2000   3.5939211e-11 -2.9055465      0             -2.9055465     -1.128458     
      2050   2.1698591e-12 -2.9055465      0             -2.9055465     -1.1284609    
      2100   1.0656225e-13 -2.9055465      0             -2.9055465     -1.128461     
      2150   7.7665759e-15 -2.9055465      0             -2.9055465     -1.128461     
      2163   3.3402408e-15 -2.9055465      0             -2.9055465     -1.128461     
Loop time of 0.0692895 on 4 procs for 1163 steps with 800 atoms

98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.770768629298115  -2.90554646067937  -2.90554646067936
  Force two-norm initial, final = 1950.9513 9.6790092e-07
  Force max component initial, final = 374.09844 2.2251427e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 1163 1173

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.039105   | 0.040006   | 0.040578   |   0.3 | 57.74
Neigh   | 0.0030772  | 0.0031564  | 0.0032276  |   0.1 |  4.56
Comm    | 0.0091339  | 0.0098091  | 0.010809   |   0.6 | 14.16
Output  | 0.00028287 | 0.00030287 | 0.00036173 |   0.0 |  0.44
Modify  | 0.00054552 | 0.00055219 | 0.00056166 |   0.0 |  0.80
Other   |            | 0.01546    |            |       | 22.32

Nlocal:            200 ave         203 max         196 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost:          172.5 ave         177 max         169 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs:        1747.75 ave        1807 max        1700 min
Histogram: 2 0 0 0 0 0 0 1 0 1

Total # of neighbors = 6991
Ave neighs/atom = 8.73875
Neighbor list builds = 61
Dangerous builds = 0
Total wall time: 0:00:00
